4-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole

• ChemBase ID: 612976
• Molecular Formular: C22H25N5O2
• Molecular Mass: 391.4662
• Monoisotopic Mass: 391.20082507
• SMILES: c1(C(=O)N2Cc3c(n[nH]c3CC2)c2c(OC)cccc2)c(nn(c1C)CC=C)C
• Canonical SMILES: C=CCn1nc(c(c1C)C(=O)N1CCc2c(C1)c(n[nH]2)c1ccccc1OC)C
• InChI: InChI=1S/C22H25N5O2/c1-5-11-27-15(3)20(14(2)25-27)22(28)26-12-10-18-17(13-26)21(24-23-18)16-8-6-7-9-19(16)29-4/h5-9H,1,10-13H2,2-4H3,(H,23,24)
• InChIKey: GGCOPFKEBLLVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(2-methoxyphenyl)-1H,4H,5H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-1-(prop-2-en-1-yl)-1H-pyrazole
• IUPAC Traditional name: 4-[3-(2-methoxyphenyl)-1H,4H,6H,7H-pyrazolo[4,3-c]pyridine-5-carbonyl]-3,5-dimethyl-1-(prop-2-en-1-yl)pyrazole
• Synonyms: 5-[(1-allyl-3,5-dimethyl-1H-pyrazol-4-yl)carbonyl]-3-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]p

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.7795925
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3960702
• LogD (pH = 7.4): 2.3965232
• Log P: 2.3965292
• Molar Refractivity: 125.562 cm^3
• Polarizability: 43.44386 Å^3
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.46
• LOG S: -4.15
• Polar Surface Area: 76.04 Å^2
• Rotatable Bonds: 5